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EC number: 907-434-8 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- HPLC method
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 2.79 - <= 3.96
- Temp.:
- 30 °C
- pH:
- 7
- Remarks on result:
- other: Temp is temperature of HPLC column
- Conclusions:
- The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.
- Executive summary:
The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.
Reference
Results:
Prelimainary estimate: The Log10PoW was calculated to be 3.04 (DEGDB) and 3.88* (DPGDB).
* KOWWIN can not calculate specific values for different optical isomers.
Definitive test: Calibration: The retention times of the deadtime and retention times, capacity factors (k) and Log10POW values for the reference standards are shown in the following tables:
Table 3:
| Dead time | Retention time (min) | Mean retention time (min) | |
| Injection 1 | Injection 2 | ||
| Thiourea | 2.314 | 2.314 | 2.314 |
Table 4:
| Standard | Retention time (mins) | Mean retention time (mins) | Capacity Factor (k) | Log10K | Log10Pow | |
| Injection 1 | Injection 2 | |||||
| Benzene | 5.23 | 5.268 | 5.266 | 1.28 | 0.106 | 2.1 |
| Toulene | 7.38 | 7.388 | 7.384 | 2.19 | 0.341 | 2.7 |
| Naphpthalene | 9.353 | 9.364 | 9.359 | 3.04 | 0.483 | 3.6 |
| Phenanthracene | 19.447 | 19.462 | 19.455 | 7.41 | 0.87 | 4.5 |
| Triphenylamine | 46.411 | 46.403 | 46.407 | 19.1 | 1.28 | 5.7 |
| DDT | 65.599 | 65.594 | 65.597 | 27.3 | 1.44 | 6.5 |
Partition coefficient of Sample:
The retention times, capacity factors and Log10Pow values determined for the sample are shown in the following table:
Table 4:
| Peak number | Injection | retention time (mins) | Capacity Factor (k) | Log10K | Log10PoW | Mean Log10Pow | Percentage Area normalisation (%) |
| 1 | 1 | 3.152 | 0.362 | -0.441 | 0.33 | 0.33 | 1.09 |
| 2 | 3.152 | 0.362 | 0.441 | 0.33 | |||
| 2 | 1 | 4.217 | 0.822 | -8.49X10-2 | 1.48 | 1.48 | 0.964 |
| 2 | 4.217 | 0.822 | -8.49X10-2 | 1.48 | |||
| 3 | 1 | 7.17 | 2.099 | 0.322 | 2.79 | 2.79 | 68.3 |
| 2 | 7.163 | 2.096 | 0.321 | 2.79 | |||
| 4 | 1 | 10.727 | 3.636 | 0.561 | 3.56 | 3.56 | 0.53 |
| 2 | 10.701 | 3.624 | 0.559 | 3.56 | |||
| 5 | 1 | 11.569 | 4 | 0.602 | 3.7 | 3.7 | 1.6 |
| 2 | 11.551 | 3.992 | 0.601 | 3.69 | |||
| 6 | 1 | 13.453 | 4.814 | 0.682 | 3.69 | 3.96 | 27.5 |
| 2 | 13.43 | 4.804 | 0.682 | 3.95 |
The partition coefficient result was taken from peak numbers 3 to 6 (see below calibration curve in graph) as these represented the main components of the test ietm and 95.9% by percentage area normalisation.
Hence, Mean log10Pow range: 2.79 to 3.96
Partition coefficient range: 619 to 9.02 X 103
Description of key information
EU Method A.8 (Partition Coefficient) – HPLC Method(Fox J.M. and White D.F., 2010)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.96
- at the temperature of:
- 30 °C
Additional information
The partition coefficient of the Reaction mass of 2-[2-(benzoyloxy)ethoxy]ethyl benzoate, 1 -[2 -(benzoyloxy)propoxy]propan-2 -yl benzoate, and 2-[2-[2-(benzoyloxy)ethoxy]ethoxy]ethyl benzoate has been found to be 2.79 - 3.96 at 30 °C.
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